Artículo
Abstract:
The magnetic shielding of the peri proton in 1-X-naphthalenes and the ortho proton in 1-X-benzenes were studied and compared. The respective distances between the substituent group X and the peri proton in 1-X-naphthalenes or the ortho proton in 1-X-benzenes are very similar, but the substituent chemical shifts may be very different, depending on the substituent. In 1-X-naphthalenes the C-H8 (peri proton) bond takes an orientation which is different from that adopted by the C-H2 (ortho proton) bond in 1-X-benzenes. This may be responsible for the observed differences, so we evaluated the "throughspace" contributions to the magnetic shielding in both cases within the IPPP-CHF-INDO-GIAO (inner projections of the polarization propagator, coupled Hartree-Fock, semiempirical INDO wave function, gauge invariant atomic orbitals) approach to investigate the extent to which these effects determine the experimental trends. © 1992.
Registro:
| Documento: | Artículo |
| Título: | Theoretical comparison of proximate peri and ortho substituent effects on proton chemical shifts |
| Autor: | Herr, T.; Ferraro, M.B.; Contreras, R.H. |
| Filiación: | Depto. de Física, Facultad de Ciencias Exactas y Naturales de la Universidad de Buenos Aires, Ciudad Universitaria, Pab. I,1428 Buenos AiresArgentina |
| Año: | 1992 |
| Volumen: | 254 |
| Número: | C |
| Página de inicio: | 253 |
| Página de fin: | 259 |
| DOI: | http://dx.doi.org/10.1016/0166-1280(92)80069-X |
| Título revista: | Journal of Molecular Structure: THEOCHEM |
| Título revista abreviado: | J. Mol. Struct. THEOCHEM |
| ISSN: | 01661280 |
| CODEN: | THEOD |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v254_nC_p253_Herr |
Referencias:
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Citas:
---------- APA ----------
Herr, T., Ferraro, M.B. & Contreras, R.H. (1992) . Theoretical comparison of proximate peri and ortho substituent effects on proton chemical shifts. Journal of Molecular Structure: THEOCHEM, 254(C), 253-259.http://dx.doi.org/10.1016/0166-1280(92)80069-X
---------- CHICAGO ----------
Herr, T., Ferraro, M.B., Contreras, R.H. "Theoretical comparison of proximate peri and ortho substituent effects on proton chemical shifts" . Journal of Molecular Structure: THEOCHEM 254, no. C (1992) : 253-259.http://dx.doi.org/10.1016/0166-1280(92)80069-X
---------- MLA ----------
Herr, T., Ferraro, M.B., Contreras, R.H. "Theoretical comparison of proximate peri and ortho substituent effects on proton chemical shifts" . Journal of Molecular Structure: THEOCHEM, vol. 254, no. C, 1992, pp. 253-259.http://dx.doi.org/10.1016/0166-1280(92)80069-X
---------- VANCOUVER ----------
Herr, T., Ferraro, M.B., Contreras, R.H. Theoretical comparison of proximate peri and ortho substituent effects on proton chemical shifts. J. Mol. Struct. THEOCHEM. 1992;254(C):253-259.http://dx.doi.org/10.1016/0166-1280(92)80069-X
